3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C31H33N5O4 — CID 121435386

IUPAC3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1ccc(-c2ccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)cc2)cc1)N1CCCCC1
InChIInChI=1S/C31H33N5O4/c37-28(33-16-2-1-3-17-33)25-10-6-23(7-11-25)24-8-12-26(13-9-24)29(38)34-19-14-31(40,15-20-34)21-35-22-32-36-18-4-5-27(36)30(35)39/h4-13,18,22,40H,1-3,14-17,19-21H2
InChIKeyODTASWAKXLLHSQ-UHFFFAOYSA-N
MW539.64 g/mol
LogP3.46
Rot. Bonds5

About 3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 121435386) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID121435386
Molecular FormulaC31H33N5O4
Molecular Weight539.64 g/mol
Exact Mass539.25
IUPAC Name3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1ccc(-c2ccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)cc2)cc1)N1CCCCC1
InChIInChI=1S/C31H33N5O4/c37-28(33-16-2-1-3-17-33)25-10-6-23(7-11-25)24-8-12-26(13-9-24)29(38)34-19-14-31(40,15-20-34)21-35-22-32-36-18-4-5-27(36)30(35)39/h4-13,18,22,40H,1-3,14-17,19-21H2
InChIKeyODTASWAKXLLHSQ-UHFFFAOYSA-N
XLogP3.46
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide
CID 171357967
3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435254
3-[[4-hydroxy-1-[3-(5-methylthiophen-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435368
3-[[4-hydroxy-1-(3-imidazo[1,2-a]pyridin-6-ylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435284
2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile
CID 121435245
7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-methylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one
CID 121435240
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436558
5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121435814
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121436212
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
3-chloro-N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzamide
CID 121435353
5-[[4-hydroxy-1-[4-(1-hydroxycyclopropyl)benzoyl]piperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121436309

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 121435386) is 3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is O=C(c1ccc(-c2ccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)cc2)cc1)N1CCCCC1.
What is the InChIKey of 3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ODTASWAKXLLHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c37-28(33-16-2-1-3-17-33)25-10-6-23(7-11-25)24-8-12-26(13-9-24)29(38)34-19-14-31(40,15-20-34)21-35-22-32-36-18-4-5-27(36)30(35)39/h4-13,18,22,40H,1-3,14-17,19-21H2.
What are the key properties of 3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 539.64 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 121435386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).